By Keli Han
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P. R .China

This work is intended to provide chemists and physicists with a tool for predicting the charge carrier mobilities of pi-stacked systems such as organic semiconductors and the DNA double helix. An experimentally determined crystal structure is required as a starting point. The simulation involves the following steps: (i) searching the crystal structure; (ii) selecting molecular monomers and dimers from the crystal structure; (iii) using density function theory (DFT) calculations to determine electronic coupling for dimers; (iv) using DFT calculations to determine self-reorganization energy for monomers; and (v) using a numerical calculation to determine charge carrier mobility. For a single crystal structure consisting of medium-sized molecules, this protocol can be completed in ~ 4 h. To validate the approach, we have selected two case studies (a rubrene crystal and a DNA segment). The protocol is presented in a style to be understandable by ones who have engaged in simple computational work.